2-[(3-chloro-4-fluoroanilino)methyl]-2-methylpropane-1,3-diol

C11H15ClFNO2 — CID 83108081

IUPAC2-[(3-chloro-4-fluoroanilino)methyl]-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)CNc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H15ClFNO2/c1-11(6-15,7-16)5-14-8-2-3-10(13)9(12)4-8/h2-4,14-16H,5-7H2,1H3
InChIKeyKAVVOWRBSNOMDE-UHFFFAOYSA-N
MW247.70 g/mol
LogP1.88
Rot. Bonds5

About 2-[(3-chloro-4-fluoroanilino)methyl]-2-methylpropane-1,3-diol

2-[(3-chloro-4-fluoroanilino)methyl]-2-methylpropane-1,3-diol (PubChem CID 83108081) has the molecular formula C11H15ClFNO2 and a molecular weight of 247.70 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluoroanilino)methyl]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(3-chloro-4-fluoroanilino)methyl]-2-methylpropane-1,3-diol
PubChem CID83108081
Molecular FormulaC11H15ClFNO2
Molecular Weight247.70 g/mol
Exact Mass247.08
IUPAC Name2-[(3-chloro-4-fluoroanilino)methyl]-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)CNc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H15ClFNO2/c1-11(6-15,7-16)5-14-8-2-3-10(13)9(12)4-8/h2-4,14-16H,5-7H2,1H3
InChIKeyKAVVOWRBSNOMDE-UHFFFAOYSA-N
XLogP1.88
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.70
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(3-chloro-4-fluoroanilino)methyl]-2-methylpropane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-(3-chloro-4-fluorophenyl)-2-methylpropane-1,2-diamine
CID 83705089
(2S)-1-(3-chloro-4-fluoroanilino)propan-2-ol
CID 39240659
1-(3-chloro-4-fluorophenyl)-3-(1,3-dihydroxy-2-methylpropan-2-yl)thiourea
CID 2804702
2-fluoro-5-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzonitrile
CID 81419834
N-(3-chloro-4-fluorophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 54809625
3-(3-chloro-4-fluoroanilino)-1,1,1-trifluoropropan-2-ol
CID 83108551
3-chloro-N-decyl-4-fluoroaniline
CID 83108687
tert-butyl N-[2-(3-chloro-4-fluoroanilino)ethyl]carbamate
CID 115868886
N-(2-bromopropan-2-yloxy)-3-chloro-4-fluoroaniline
CID 88610515
3-chloro-4-fluoro-N-methylaniline;ethane
CID 142993697
3-(3-chloro-4-fluoroanilino)-2-methylpropanethioamide
CID 82086359
2-[(3-chloro-4-fluorophenyl)methylamino]-2-methylpropan-1-ol
CID 75355894

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluoroanilino)methyl]-2-methylpropane-1,3-diol?
The IUPAC name of 2-[(3-chloro-4-fluoroanilino)methyl]-2-methylpropane-1,3-diol (CID 83108081) is 2-[(3-chloro-4-fluoroanilino)methyl]-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-[(3-chloro-4-fluoroanilino)methyl]-2-methylpropane-1,3-diol?
The canonical SMILES for 2-[(3-chloro-4-fluoroanilino)methyl]-2-methylpropane-1,3-diol is CC(CO)(CO)CNc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluoroanilino)methyl]-2-methylpropane-1,3-diol?
The InChIKey is KAVVOWRBSNOMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFNO2/c1-11(6-15,7-16)5-14-8-2-3-10(13)9(12)4-8/h2-4,14-16H,5-7H2,1H3.
What are the key properties of 2-[(3-chloro-4-fluoroanilino)methyl]-2-methylpropane-1,3-diol?
2-[(3-chloro-4-fluoroanilino)methyl]-2-methylpropane-1,3-diol has a molecular weight of 247.70 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluoroanilino)methyl]-2-methylpropane-1,3-diol is sourced from PubChem (CID 83108081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).